Ab initio investigation of elastic constants of superconducting MgB2

The five different elastic constants of the new superconducting MgB2 are calculated by ab initio method using a density functional theory Hamiltonian with both correlation and exchange potentials. The results are compared with those from a recent FPLMTO calculation. The fully relaxed and isotropic bulk moduli were also estimated and the implication of their comparison is made, e.g., MgB2 is less anisotropic than one would otherwise suppose on the basis of its 'planar' crystal structure. (C) 2001 Elsevier Science B.V. All rights reserved.